21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid

C34H52O5 — CID 163077384

About 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid

21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid (PubChem CID 163077384) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid.

Molecular Properties

• Compound Name: 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid
• PubChem CID: 163077384
• Molecular Formula: C34H52O5
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.38
• IUPAC Name: 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid
• SMILES: CCCC1C2(O)CC3(O)C=CCC45CCC6(C)C7CC(C)(C(=O)O)CCC7(C)CCC6(C)C4CCC1(CO2)C35
• InChI: InChI=1S/C34H52O5/c1-6-8-23-32-12-9-22-29(4)16-15-27(2)13-14-28(3,26(35)36)19-24(27)30(29,5)17-18-31(22)10-7-11-33(37,25(31)32)20-34(23,38)39-21-32/h7,11,22-25,37-38H,6,8-10,12-21H2,1-5H3,(H,35,36)
• InChIKey: KEFJJRMMXHCQED-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid?

The IUPAC name of 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid (CID 163077384) is 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid.

What is the SMILES notation for 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid?

The canonical SMILES for 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid is CCCC1C2(O)CC3(O)C=CCC45CCC6(C)C7CC(C)(C(=O)O)CCC7(C)CCC6(C)C4CCC1(CO2)C35.

What is the InChIKey of 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid?

The InChIKey is KEFJJRMMXHCQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O5/c1-6-8-23-32-12-9-22-29(4)16-15-27(2)13-14-28(3,26(35)36)19-24(27)30(29,5)17-18-31(22)10-7-11-33(37,25(31)32)20-34(23,38)39-21-32/h7,11,22-25,37-38H,6,8-10,12-21H2,1-5H3,(H,35,36).

What are the key properties of 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid?

21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid has a molecular weight of 540.79 g/mol, XLogP of 6.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,23-dihydroxy-5,8,11,14-tetramethyl-27-propyl-24-oxaheptacyclo[15.8.1.11,23.04,17.05,14.08,13.021,26]heptacos-19-ene-11-carboxylic acid is sourced from PubChem (CID 163077384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).